Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

Jianguo Yu, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.

Original languageEnglish (US)
Article number233203
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number23
DOIs
StatePublished - Jun 19 2007

Fingerprint

Polymorphism
Silicon Dioxide
Silica
silicon dioxide
coesite
Ground state
Electronic structure
Quartz
quartz
Crystal structure
electronic structure
crystal structure
ground state

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{b061b9d88dca4a348379c75931061756,
title = "Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs",
abstract = "We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.",
author = "Jianguo Yu and Phillpot, {Simon R.} and Sinnott, {Susan B.}",
year = "2007",
month = "6",
day = "19",
doi = "10.1103/PhysRevB.75.233203",
language = "English (US)",
volume = "75",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "23",

}

Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs. / Yu, Jianguo; Phillpot, Simon R.; Sinnott, Susan B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 75, No. 23, 233203, 19.06.2007.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

AU - Yu, Jianguo

AU - Phillpot, Simon R.

AU - Sinnott, Susan B.

PY - 2007/6/19

Y1 - 2007/6/19

N2 - We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.

AB - We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.

UR - http://www.scopus.com/inward/record.url?scp=34347390841&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34347390841&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.75.233203

DO - 10.1103/PhysRevB.75.233203

M3 - Article

AN - SCOPUS:34347390841

VL - 75

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 23

M1 - 233203

ER -